3-[(2-benzylmorpholin-4-yl)methyl]-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 756376
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1CC(OCC1)Cc1ccccc1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCOC(C1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C23H29N3O3/c1-16(2)26-15-21-20(23(26)27)12-18(22(24-21)28-3)13-25-9-10-29-19(14-25)11-17-7-5-4-6-8-17/h4-8,12,16,19H,9-11,13-15H2,1-3H3
• InChIKey: GCPPHWBUOITRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-benzylmorpholin-4-yl)methyl]-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-[(2-benzylmorpholin-4-yl)methyl]-6-isopropyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(2-benzyl-4-morpholinyl)methyl]-6-isopropyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.999707
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4938738
• LogD (pH = 7.4): 2.8840904
• Log P: 2.892232
• 摩尔折射率: 113.4044 cm^3
• 极化性: 43.47049 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.95
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6